CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193480 (106815)

Formula C₁₃H₁₆O₄

MW 236.27

InChIKey OIAKCSLYNXTJBI-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.6077

PSA 66.76

MR 65.6363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.78719

PM7_Total_Energy_ev -2993.83867

PM7_Electronic_Energy_ev -19149.4328

PM7_Dipole_Debye 3.16253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 259.45

PM7_COSMO_Volue_cubic_ang 291.9

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.7880738073551177

OPENEYE_Name 4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)benzoic acid

SMILES c1cc(c(c(c1C(=O)O)OC)CC=C(C)C)O

Canonical_SMILES COc1c(CC=C(C)C)c(O)ccc1C(=O)O

InChI 1/C13H16O4/c1-8(2)4-5-9-11(14)7-6-10(13(15)16)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H16O4/c1-8(2)4-5-9-11(14)7-6-10(13(15)16)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:10,11,12,7,13,1,2,9,4,3,5,6,8,15,14,16,17/E:(1,2)(15,16)/F:10,11,12,7,13,1,2,9,4,3,5,6,8,15,16,14,17/E:(1,2)/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s3;d7;s9;s9;;s4s7;d8;s5;s8;s6s12;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;-1.735,2.0001,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;.866,3.5104,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-3.0333,1.7463,0;

Duplicates ChEBI193480

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.sdf

Formula	C₁₃H₁₆O₄
MW	236.27
InChIKey	OIAKCSLYNXTJBI-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.6077
PSA	66.76
MR	65.6363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.78719
PM7_Total_Energy_ev	-2993.83867
PM7_Electronic_Energy_ev	-19149.4328
PM7_Dipole_Debye	3.16253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	259.45
PM7_COSMO_Volue_cubic_ang	291.9
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.7880738073551177
OPENEYE_Name	4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)OC)CC=C(C)C)O
Canonical_SMILES	COc1c(CC=C(C)C)c(O)ccc1C(=O)O
InChI	1/C13H16O4/c1-8(2)4-5-9-11(14)7-6-10(13(15)16)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H16O4/c1-8(2)4-5-9-11(14)7-6-10(13(15)16)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:10,11,12,7,13,1,2,9,4,3,5,6,8,15,14,16,17/E:(1,2)(15,16)/F:10,11,12,7,13,1,2,9,4,3,5,6,8,15,16,14,17/E:(1,2)/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s3;d7;s9;s9;;s4s7;d8;s5;s8;s6s12;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;-1.735,2.0001,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;.866,3.5104,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-3.0333,1.7463,0;
Duplicates	ChEBI193480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193480.sdf